N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C17H16N4O3 — CID 2998644

IUPACN-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O3/c22-14(20-17-18-12-7-3-4-8-13(12)19-17)9-21-15(23)10-5-1-2-6-11(10)16(21)24/h1-4,7-8,10-11H,5-6,9H2,(H2,18,19,20,22)
InChIKeyZEUWKGLINABKTC-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.45
Rot. Bonds3

About N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 2998644) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID2998644
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O3/c22-14(20-17-18-12-7-3-4-8-13(12)19-17)9-21-15(23)10-5-1-2-6-11(10)16(21)24/h1-4,7-8,10-11H,5-6,9H2,(H2,18,19,20,22)
InChIKeyZEUWKGLINABKTC-UHFFFAOYSA-N
XLogP1.45
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 2998644) is N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is ZEUWKGLINABKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-14(20-17-18-12-7-3-4-8-13(12)19-17)9-21-15(23)10-5-1-2-6-11(10)16(21)24/h1-4,7-8,10-11H,5-6,9H2,(H2,18,19,20,22).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 324.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 2998644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).